(4S,5R)-4-hydroxy-3-methyl-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one

C22H32O4 — CID 46240111

IUPAC(4S,5R)-4-hydroxy-3-methyl-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one
SMILESCCC(C)C(=O)C1=C(C)[C@](O)(C(=O)CC=C(C)C)[C@@H](CC=C(C)C)C1=O
InChIInChI=1S/C22H32O4/c1-8-15(6)20(24)19-16(7)22(26,18(23)12-10-14(4)5)17(21(19)25)11-9-13(2)3/h9-10,15,17,26H,8,11-12H2,1-7H3/t15?,17-,22+/m0/s1
InChIKeyZBJXHXUGJURMFU-JDEPWUINSA-N
MW360.49 g/mol
LogP4.13
Rot. Bonds8

About (4S,5R)-4-hydroxy-3-methyl-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one

(4S,5R)-4-hydroxy-3-methyl-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one (PubChem CID 46240111) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is (4S,5R)-4-hydroxy-3-methyl-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5R)-4-hydroxy-3-methyl-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one
PubChem CID46240111
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name(4S,5R)-4-hydroxy-3-methyl-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one
SMILESCCC(C)C(=O)C1=C(C)[C@](O)(C(=O)CC=C(C)C)[C@@H](CC=C(C)C)C1=O
InChIInChI=1S/C22H32O4/c1-8-15(6)20(24)19-16(7)22(26,18(23)12-10-14(4)5)17(21(19)25)11-9-13(2)3/h9-10,15,17,26H,8,11-12H2,1-7H3/t15?,17-,22+/m0/s1
InChIKeyZBJXHXUGJURMFU-JDEPWUINSA-N
XLogP4.13
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(4S,5S)-4-hydroxy-3-methyl-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one
CID 46240015
(4S,5R)-4-hydroxy-3-methyl-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one
CID 46240012
(4R)-3,4-dihydroxy-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one
CID 11348617
(4R)-3,4-dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one
CID 11451307
(4R)-3,4-dihydroxy-4-[(1R)-1-hydroxy-4-methylpent-3-enyl]-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopent-2-en-1-one
CID 59356152
4-hydroxy-4-(hydroxymethyl)-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione
CID 90991102
(4R)-3,4-dihydroxy-4-[(1S)-1-hydroxy-4-methylpent-3-enyl]-5-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one
CID 59356143
4-hydroxy-5-(2-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclopent-4-ene-1,3-dione
CID 101082501
trans-(4R,5S)-4-hydroxy-4-(1-hydroxy-4-methylpent-3-enyl)-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione
CID 90875361
trans-(4R,5S)-4-hydroxy-4-[(1R)-1-hydroxy-4-methylpent-3-enyl]-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione
CID 90978110
4-hydroxy-4-(1-hydroxy-4-methylpent-3-enyl)-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione
CID 11303021
(2R,4S,6R)-2-hydroxy-4-[(2R)-2-methylbutanoyl]-2,6-bis(3-methylbut-2-enyl)cyclohexane-1,3,5-trione
CID 162905227

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-hydroxy-3-methyl-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one?
The IUPAC name of (4S,5R)-4-hydroxy-3-methyl-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one (CID 46240111) is (4S,5R)-4-hydroxy-3-methyl-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one.
What is the SMILES notation for (4S,5R)-4-hydroxy-3-methyl-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one?
The canonical SMILES for (4S,5R)-4-hydroxy-3-methyl-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one is CCC(C)C(=O)C1=C(C)[C@](O)(C(=O)CC=C(C)C)[C@@H](CC=C(C)C)C1=O.
What is the InChIKey of (4S,5R)-4-hydroxy-3-methyl-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one?
The InChIKey is ZBJXHXUGJURMFU-JDEPWUINSA-N. The full InChI is InChI=1S/C22H32O4/c1-8-15(6)20(24)19-16(7)22(26,18(23)12-10-14(4)5)17(21(19)25)11-9-13(2)3/h9-10,15,17,26H,8,11-12H2,1-7H3/t15?,17-,22+/m0/s1.
What are the key properties of (4S,5R)-4-hydroxy-3-methyl-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one?
(4S,5R)-4-hydroxy-3-methyl-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one has a molecular weight of 360.49 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-hydroxy-3-methyl-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one is sourced from PubChem (CID 46240111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).